2-hexacosan-13-yl-3-tridecan-2-yl-1H-imidazol-3-ium

C42H83N2+ — CID 91560255

IUPAC2-hexacosan-13-yl-3-tridecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCC)c1[nH]cc[n+]1C(C)CCCCCCCCCCC
InChIInChI=1S/C42H82N2/c1-5-8-11-14-17-20-22-25-28-31-34-37-41(36-33-30-27-24-21-18-15-12-9-6-2)42-43-38-39-44(42)40(4)35-32-29-26-23-19-16-13-10-7-3/h38-41H,5-37H2,1-4H3/p+1
InChIKeyQGQXQXAIULSHPR-UHFFFAOYSA-O
MW616.14 g/mol
LogP14.88
Rot. Bonds35

About 2-hexacosan-13-yl-3-tridecan-2-yl-1H-imidazol-3-ium

2-hexacosan-13-yl-3-tridecan-2-yl-1H-imidazol-3-ium (PubChem CID 91560255) has the molecular formula C42H83N2+ and a molecular weight of 616.14 g/mol. Its IUPAC name is 2-hexacosan-13-yl-3-tridecan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-hexacosan-13-yl-3-tridecan-2-yl-1H-imidazol-3-ium
PubChem CID91560255
Molecular FormulaC42H83N2+
Molecular Weight616.14 g/mol
Exact Mass615.66
IUPAC Name2-hexacosan-13-yl-3-tridecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCC)c1[nH]cc[n+]1C(C)CCCCCCCCCCC
InChIInChI=1S/C42H82N2/c1-5-8-11-14-17-20-22-25-28-31-34-37-41(36-33-30-27-24-21-18-15-12-9-6-2)42-43-38-39-44(42)40(4)35-32-29-26-23-19-16-13-10-7-3/h38-41H,5-37H2,1-4H3/p+1
InChIKeyQGQXQXAIULSHPR-UHFFFAOYSA-O
XLogP14.88
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.14
LogP ≤ 514.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexacosan-13-yl-3-tridecan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 2-hexacosan-13-yl-3-tridecan-2-yl-1H-imidazol-3-ium (CID 91560255) is 2-hexacosan-13-yl-3-tridecan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 2-hexacosan-13-yl-3-tridecan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 2-hexacosan-13-yl-3-tridecan-2-yl-1H-imidazol-3-ium is CCCCCCCCCCCCCC(CCCCCCCCCCCC)c1[nH]cc[n+]1C(C)CCCCCCCCCCC.
What is the InChIKey of 2-hexacosan-13-yl-3-tridecan-2-yl-1H-imidazol-3-ium?
The InChIKey is QGQXQXAIULSHPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H82N2/c1-5-8-11-14-17-20-22-25-28-31-34-37-41(36-33-30-27-24-21-18-15-12-9-6-2)42-43-38-39-44(42)40(4)35-32-29-26-23-19-16-13-10-7-3/h38-41H,5-37H2,1-4H3/p+1.
What are the key properties of 2-hexacosan-13-yl-3-tridecan-2-yl-1H-imidazol-3-ium?
2-hexacosan-13-yl-3-tridecan-2-yl-1H-imidazol-3-ium has a molecular weight of 616.14 g/mol, XLogP of 14.88, 35 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexacosan-13-yl-3-tridecan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 91560255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).